Quantum Monte Carlo with Pytorch

QMCTorch

• Installation
• Quantum Monte Carlo: a 1 min introduction
• Wave Function Ansatz in QMCTorch
• Exploring the results with h5web

Tutorial

• Create a molecule
• Sampling and Energy Calculation of a Water Molecule
• Single GPU Support
• Define the ASE molecule and calculator
• Explore the options used in the solver
• Explore the results of the wave function optimization

Advanced Tutorial

• Jastrow Factor
• Creating your own Jastrow Factor
• Combining several Jastrow Factors
• Creating your own Backflow transformation

API

• qmctorch

Indices and tables

• Index

• Module Index

• Search Page